ITP OpenIR  > SCI期刊论文
Shao, Ming-Zhe; Wang, Yan-Ting; Zhou, Xin2
Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation
Source PublicationCHINESE PHYSICS B
Language英语
KeywordMOLECULAR-DYNAMICS SIMULATION POTENTIAL MODEL WATER ICE CRYSTALLIZATION INTERFACE
AbstractIt is very important to determine the phase transition temperature, such as the water/ice coexistence temperature in various water models, via molecular simulations. We show that a single individual direct simulation is sufficient to get the temperature with high accuracy and small computational cost based on the generalized canonical ensemble (GCE). Lennard-Jones fluids, the atomic water models, such as TIP4P/2005, TIP4P/ICE, and the mW water models are applied to illustrate the method. We start from the coexistent system of the two phases with a plane interface, then equilibrate the system under the GCE, which can stabilize the coexistence of the phases, to directly derive the phase transition temperature without sensitive dependence on the applied parameters of the GCE and the size of the simulation systems. The obtained result is in excellent agreement with that in literatures. These features make the GCE approach in determining the phase transition temperature of systems be robust, easy to use, and particularly good at working on computationally expensive systems.
2020
ISSN1674-1056
Volume29Issue:8Pages:80505
Cooperation Status国内
Subject AreaPhysics
MOST Discipline CataloguePhysics, Multidisciplinary
DOI10.1088/1674-1056/ab9c03
Indexed BySCIE
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/27256
CollectionSCI期刊论文
Affiliation1.Tianjin Univ Sci & Technol, Coll Light Ind Sci & Engn, Tianjin 300457, Peoples R China
2.Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Shao, Ming-Zhe,Wang, Yan-Ting,Zhou, Xin. Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation[J]. CHINESE PHYSICS B,2020,29(8):80505.
APA Shao, Ming-Zhe,Wang, Yan-Ting,&Zhou, Xin.(2020).Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation.CHINESE PHYSICS B,29(8),80505.
MLA Shao, Ming-Zhe,et al."Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation".CHINESE PHYSICS B 29.8(2020):80505.
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